(2S)-3-(1H-indol-3-yl)-2-[3-(1,2-oxazinan-2-yl)propanamido]propanoic acid

• ChemBase ID: 369995
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)O)NC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCN1CCCCO1
• InChI: InChI=1S/C18H23N3O4/c22-17(7-9-21-8-3-4-10-25-21)20-16(18(23)24)11-13-12-19-15-6-2-1-5-14(13)15/h1-2,5-6,12,16,19H,3-4,7-11H2,(H,20,22)(H,23,24)/t16-/m0/s1
• InChIKey: OMUBKVDHNNHJNB-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[3-(1,2-oxazinan-2-yl)propanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[3-(1,2-oxazinan-2-yl)propanamido]propanoic acid
• Synonyms: (2S)-3-(1H-indol-3-yl)-2-{[3-(1,2-oxazinan-2-yl)propanoyl]amino}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.053742
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3475722
• LogD (pH = 7.4): -2.0041568
• Log P: 0.9255201
• Molar Refractivity: 92.2682 cm^3
• Polarizability: 37.155064 Å^3
• Polar Surface Area: 94.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.28
• LOG S: -3.67
• Polar Surface Area: 94.66 Å^2
• Rotatable Bonds: 7